3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one

C21H21ClN3O4- — CID 163803980

IUPAC3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one
SMILESCC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(Cl)cc(N([O-])O)cc2c1=O
InChIInChI=1S/C21H21ClN3O4/c1-11(26)17-19(27)15-9-14(25(28)29)10-16(22)18(15)24-20(17)23-13-7-5-12(6-8-13)21(2,3)4/h5-10,28H,1-4H3,(H2,23,24,27)/q-1
InChIKeyNMQDQCRKYUQMSE-UHFFFAOYSA-N
MW414.87 g/mol
LogP5.12
Rot. Bonds4

About 3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one

3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one (PubChem CID 163803980) has the molecular formula C21H21ClN3O4- and a molecular weight of 414.87 g/mol. Its IUPAC name is 3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one
PubChem CID163803980
Molecular FormulaC21H21ClN3O4-
Molecular Weight414.87 g/mol
Exact Mass414.12
IUPAC Name3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one
SMILESCC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(Cl)cc(N([O-])O)cc2c1=O
InChIInChI=1S/C21H21ClN3O4/c1-11(26)17-19(27)15-9-14(25(28)29)10-16(22)18(15)24-20(17)23-13-7-5-12(6-8-13)21(2,3)4/h5-10,28H,1-4H3,(H2,23,24,27)/q-1
InChIKeyNMQDQCRKYUQMSE-UHFFFAOYSA-N
XLogP5.12
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.87
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one (CID 163803980) is 3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one is CC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[nH]c2c(Cl)cc(N([O-])O)cc2c1=O.
What is the InChIKey of 3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one?
The InChIKey is NMQDQCRKYUQMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN3O4/c1-11(26)17-19(27)15-9-14(25(28)29)10-16(22)18(15)24-20(17)23-13-7-5-12(6-8-13)21(2,3)4/h5-10,28H,1-4H3,(H2,23,24,27)/q-1.
What are the key properties of 3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one?
3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one has a molecular weight of 414.87 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-tert-butylanilino)-8-chloro-6-[hydroxy(oxido)amino]-1H-quinolin-4-one is sourced from PubChem (CID 163803980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).